4MCC
HinTrmD in complex with N-[4-(AMINOMETHYL)BENZYL]-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 140 |
Detector technology | CCD |
Collection date | 2012-02-10 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 0.97 |
Spacegroup name | P 41 |
Unit cell lengths | 74.272, 74.272, 119.135 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.660 - 1.950 |
R-factor | 0.1824 |
Rwork | 0.181 |
R-free | 0.20650 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
Data reduction software | PROCESS |
Data scaling software | SCALA (3.3.20) |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 119.135 | 119.135 | 2.050 |
High resolution limit [Å] | 1.949 | 6.160 | 1.950 |
Rmerge | 0.023 | 0.462 | |
Total number of observations | 10748 | 51542 | |
Number of reflections | 47060 | ||
<I/σ(I)> | 21.3 | 27.1 | 1.6 |
Completeness [%] | 100.0 | 98.8 | 100 |
Redundancy | 7.6 | 7.1 | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | Protein at 10 mg/mL in the buffer: 20mM Tris pH 8.0, 150 mM NaCl, 10% Glycerol, 1mM DTT, 1mM EDTA. mixed 1:1 with well solution containing: 200 mM CaAcetate, 24% PEG 400, 100 mM Sodium Acetate, VAPOR DIFFUSION, SITTING DROP, temperature 293K |